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K4TlAu

Alexandria ALEX

Alex-ID: agm002155481 · Space group: C2/m (#12)

Basic Information

Formula
K4TlAu
Alex-ID
agm002155481
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
522.81
ų
Cell a
7.4725
Å
Cell b
6.7027
Å
Cell c
12.5727
Å
α angle
90.02
°
β angle
90.04
°
γ angle
56.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4TlAu
Tl
2.00 · 16.7%
Au
2.00 · 16.7%
K
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.1252
eV/atom
Corrected total energy
-21.6071
eV
Raw total energy
-21.6071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
5.4429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_166_spg12

Decomposition

K10Tl7 K5Au3 K

Computed at

2018-06-13 09:38:00

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002155481).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002155481
data_agm002155481
_cell_length_a     7.47254
_cell_length_b     6.70270
_cell_length_c     12.57275
_cell_angle_alpha  90.02019
_cell_angle_beta   90.03622
_cell_angle_gamma  56.12190
_cell_volume       522.81021
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.07364 0.00000 0.88853 1.00000
  Tl2 Tl 0.92636 0.00000 0.11147 1.00000
  Au1 Au 0.74593 0.50813 0.50000 1.00000
  Au2 Au 0.25407 0.49187 0.50000 1.00000
  K1 K 0.24466 0.00000 0.58598 1.00000
  K2 K 0.67337 0.65326 0.00000 1.00000
  K3 K 0.57441 0.36407 0.71690 1.00000
  K4 K 0.42559 0.63593 0.28310 1.00000
  K5 K 0.06152 0.36407 0.28310 1.00000
  K6 K 0.93848 0.63593 0.71690 1.00000
  K7 K 0.75534 0.00000 0.41402 1.00000
  K8 K 0.32663 0.34674 0.00000 1.00000
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